Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Carbaryl CONF1 water EM64L-G16RevC.01 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 26 26 53 53 396 (5D, 7F) 6-311+G(d,p) 72 72 C1[X(C12H11NO2)] C1[X(C12H11NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 190.13389999999993 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3339,-.0452,-.9334;-2.1235,-.218,1.1817;-3.3396,.7688,-.4622;.9573,.1112,-.2368;2.1732,-.5568,.0678;-.1657,-.684,-.5677;2.2198,-1.97,.0391;.9182,1.5252,-.2017;3.3119,.2139,.3993;-.1055,-2.0465,-.5867;1.1064,-2.6957,-.2796;2.0392,2.2387,.1249;3.2479,1.5793,.4279;-2.2709,.148,.0333;-4.4618,1.1268,.3745;3.1528,-2.4679,.2722;.0016,2.0493,-.4384;4.2375,-.2984,.6318;-.9827,-2.626,-.8447;1.1451,-3.7763,-.2997;1.9999,3.3196,.1498;4.1245,2.1593,.6846;-3.3325,1.0718,-1.4233;-5.2621,1.4846,-.2664;-4.2108,1.9176,1.0822;-4.8338,.2668,.9288; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460940/Gau-1261051.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460940/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Carbaryl CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 15 15 15 6 14 14 14 15 23 5 6 8 7 9 10 11 16 12 17 13 18 11 19 20 13 21 22 24 25 26 1.3807 1.3601 1.2142 1.3315 1.4448 1.0078 1.4203 1.4153 1.415 1.4142 1.4144 1.3639 1.3667 1.0829 1.3684 1.0819 1.3671 1.0832 1.4088 1.0825 1.0816 1.4098 1.0819 1.082 1.0859 1.0905 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 14 14 15 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 2 3 3 3 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 23 23 6 8 8 7 9 9 4 10 10 11 16 16 12 17 17 13 18 18 11 19 19 10 20 20 13 21 21 12 22 22 2 3 3 24 25 26 25 26 26 117.4066 121.564 119.3027 118.8945 117.72 119.2344 123.0454 119.5944 118.8906 121.5145 118.2498 119.723 121.9717 120.5621 118.9159 120.522 120.2811 120.136 119.5822 120.7589 118.7174 120.5236 119.6866 120.1521 120.1593 120.4628 120.3844 119.1527 120.6536 119.7726 119.5737 120.1813 120.1605 119.6581 123.0761 110.7705 126.1514 108.2023 112.1306 111.3731 108.2876 107.9953 108.7214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 14 14 6 6 15 15 23 23 14 14 14 23 23 23 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 16 16 4 4 17 17 5 5 18 18 6 6 19 19 8 8 21 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 4 10 2 3 1 2 1 2 24 25 26 24 25 26 7 9 7 9 1 10 1 10 12 17 12 17 11 16 11 16 13 18 13 18 11 19 11 19 10 20 10 20 13 21 13 21 12 22 12 22 7 20 7 20 9 22 9 22 -96.0762 86.5789 -0.3059 -179.8223 -178.0997 2.4022 -3.7767 176.7252 -171.8369 68.8019 -53.2873 13.8176 -105.5437 132.3671 -0.3728 179.8717 179.8055 0.0501 -176.6833 0.5986 3.131 -179.5871 -0.1375 179.5441 -179.9491 -0.2675 0.0376 179.9366 179.7865 -0.3145 0.0331 179.9539 -179.7174 0.2033 176.77 -2.7269 -0.4728 -179.9697 0.1011 -179.9422 -179.7962 0.1605 0.1417 -179.9637 -179.5417 0.3529 -0.0313 179.8809 -179.9507 -0.0384 0.1125 -179.8447 179.6094 -0.3478 -0.0571 -179.9698 -179.9519 0.1354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 411 A 396 A 628 411 938.7512805460 26 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 1.53D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 8.78D-07 NBFU= 393 Berny optimization. local minimum Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00214 0.00446 0.00948 0.01882 0.01887 0.01892 0.02094 0.02097 0.02115 0.02142 0.02205 0.02212 0.02234 0.02251 0.02275 0.02331 0.02367 0.02401 0.02533 0.07496 0.07706 0.07904 0.14836 0.15959 0.15986 0.16000 0.16001 0.16003 0.16017 0.16032 0.16090 0.16489 0.16941 0.21176 0.22009 0.22087 0.22586 0.22834 0.24108 0.24655 0.24908 0.25209 0.25892 0.28295 0.34807 0.35133 0.35403 0.35620 0.35657 0.35717 0.35757 0.35770 0.35803 0.35852 0.37846 0.39291 0.40962 0.41427 0.42357 0.43289 0.43698 0.45011 0.46413 0.47997 0.49531 0.50215 0.51092 0.53538 0.57346 0.60655 1.01713 -1.98462651e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.65090 2.60620 2.31476 2.52634 2.75566 1.90773 2.70660 2.68238 2.68208 2.68445 2.68440 2.58733 2.59763 2.04937 2.59949 2.04689 2.59855 2.04986 2.67342 2.04691 2.04773 2.67558 2.04856 2.04856 2.05636 2.06345 2.06346 2.04571 2.11864 2.06783 2.09670 2.05022 2.08421 2.14876 2.08490 2.06984 2.12844 2.07127 2.07411 2.13642 2.10680 2.07221 2.10418 2.09969 2.08530 2.09819 2.10865 2.06998 2.10455 2.08642 2.08491 2.11186 2.10160 2.10144 2.08014 2.10407 2.09240 2.08672 2.09990 2.09636 2.08692 2.14788 1.93662 2.19868 1.88813 1.93624 1.93688 1.90104 1.90088 1.90006 -1.48748 1.70926 -0.05675 3.08844 3.13083 -0.00704 -0.00483 3.14049 -3.13876 1.06026 -1.05442 -0.00320 -2.08737 2.08114 0.00449 -3.13779 -3.13918 0.00173 -3.08922 -0.00485 0.05452 3.13889 -0.00179 3.13841 3.13761 -0.00538 -0.00116 3.14004 3.14115 -0.00084 -0.00013 3.14101 3.14076 -0.00128 3.08602 -0.05717 0.00174 -3.14145 -0.00209 3.14121 3.13991 0.00002 0.00023 -3.14154 -3.13996 0.00145 -0.00144 3.14120 3.14061 0.00007 0.00185 -3.14143 -3.13813 0.00178 0.00141 -3.14123 -3.14000 0.00054 0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00008 -0.00007 -0.00007 -0.00006 0.00001 0.00002 0.00013 0.00013 0.00013 0.00005 0.00005 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00000 -0.00002 0.00003 -0.00002 -0.00000 0.00001 -0.00021 -0.00023 -0.00047 -0.00049 -0.00054 -0.00056 0.00041 0.00039 -0.00003 0.00001 -0.00001 -0.00099 -0.00096 -0.00098 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00006 -0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00006 -0.00007 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00002 0.00004 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00019 -0.00021 -0.00055 -0.00056 -0.00061 -0.00062 0.00042 0.00041 0.00010 0.00014 0.00012 -0.00094 -0.00091 -0.00093 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 2.65096 2.60617 2.31477 2.52630 2.75568 1.90772 2.70661 2.68235 2.68208 2.68445 2.68440 2.58732 2.59763 2.04937 2.59948 2.04689 2.59855 2.04986 2.67342 2.04690 2.04773 2.67557 2.04856 2.04856 2.05635 2.06343 2.06346 2.04570 2.11865 2.06789 2.09663 2.05020 2.08420 2.14878 2.08489 2.06985 2.12845 2.07122 2.07412 2.13646 2.10681 2.07221 2.10417 2.09969 2.08532 2.09817 2.10865 2.07000 2.10453 2.08640 2.08493 2.11186 2.10160 2.10143 2.08016 2.10407 2.09240 2.08671 2.09990 2.09635 2.08693 2.14788 1.93666 2.19864 1.88812 1.93622 1.93691 1.90102 1.90088 1.90007 -1.48768 1.70905 -0.05730 3.08788 3.13022 -0.00766 -0.00440 3.14090 -3.13866 1.06040 -1.05430 -0.00415 -2.08827 2.08021 0.00447 -3.13780 -3.13921 0.00170 -3.08923 -0.00484 0.05453 3.13892 -0.00177 3.13842 3.13761 -0.00539 -0.00115 3.14004 3.14115 -0.00085 -0.00011 3.14102 3.14079 -0.00127 3.08604 -0.05716 0.00174 -3.14145 -0.00208 3.14122 3.13992 0.00004 0.00023 -3.14153 -3.13995 0.00147 -0.00144 3.14121 3.14062 0.00009 0.00183 -3.14145 -3.13813 0.00177 0.00140 -3.14125 -3.14002 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001654 0.000379 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.921551e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 15 15 15 6 14 14 14 15 23 5 6 8 7 9 10 11 16 12 17 13 18 11 19 20 13 21 22 24 25 26 1.4028 1.3791 1.2249 1.3369 1.4582 1.0095 1.4323 1.4195 1.4193 1.4206 1.4205 1.3692 1.3746 1.0845 1.3756 1.0832 1.3751 1.0847 1.4147 1.0832 1.0836 1.4159 1.0841 1.0841 1.0882 1.0919 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 14 14 15 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 2 3 3 3 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 23 23 6 8 8 7 9 9 4 10 10 11 16 16 12 17 17 13 18 18 11 19 19 10 20 20 13 21 21 12 22 22 2 3 3 24 25 26 25 26 26 117.2108 121.389 118.478 120.1321 117.4689 119.4164 123.1146 119.456 118.5933 121.9506 118.6752 118.8376 122.4079 120.7107 118.7287 120.5607 120.3035 119.4792 120.2173 120.817 118.6012 120.5818 119.5429 119.4564 121.0006 120.4129 120.4035 119.1835 120.5541 119.8858 119.5601 120.3156 120.1125 119.5719 123.0642 110.9601 125.9753 108.1817 110.9383 110.9749 108.9215 108.9122 108.8655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 14 14 6 6 15 15 23 23 14 14 14 23 23 23 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 16 16 4 4 17 17 5 5 18 18 6 6 19 19 8 8 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 4 10 2 3 1 2 1 2 24 25 26 24 25 26 7 9 7 9 1 10 1 10 12 17 12 17 11 16 11 16 13 18 13 18 11 19 11 19 10 20 10 20 13 21 13 21 12 22 12 22 7 20 7 20 9 22 9 -85.2266 97.9333 -3.2515 176.9544 179.3832 -0.4035 -0.2766 179.9367 -179.8378 60.7485 -60.4138 -0.1835 -119.5972 119.2405 0.257 -179.7823 -179.8616 0.0992 -176.9993 -0.2781 3.124 179.8452 -0.1025 179.8176 179.7719 -0.308 -0.0663 179.911 179.9744 -0.0484 -0.0073 179.9669 179.9524 -0.0734 176.8157 -3.2757 0.0996 -179.9918 -0.1198 179.9781 179.9033 0.0012 0.0131 -179.9972 -179.9065 0.0833 -0.0827 179.9777 179.9437 0.0041 0.1058 -179.9909 -179.8014 0.1019 0.0809 -179.9793 -179.9089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0209226323 PCM SMD-Coulomb. 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1.0897049 0.4244697 0.3289174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 1.58D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 9.29D-07 NBFU= 393 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 1 6.24090235e-01 -5.33139408e-01 -1.26271085e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002595749 0.003925536 -0.012215055 0.001024799 -0.004456228 0.017135614 -0.004125982 0.002420061 -0.003475020 -0.003684876 0.002649723 -0.001510431 0.004275963 -0.002747754 0.001471870 0.009160691 -0.003496951 0.002224056 0.004556246 -0.001441447 0.001042701 -0.004550501 0.001866386 -0.001391310 0.003950976 -0.002878678 0.000902998 -0.002728493 -0.005062133 -0.001906714 -0.001608603 -0.004992056 -0.000344263 0.001353293 0.005073937 0.000495014 0.003305718 0.004158665 0.001226217 -0.003914354 0.003650053 -0.006783268 -0.006956757 0.002270301 0.003142191 0.001064860 -0.000271628 0.000365024 -0.001844509 -0.001218873 -0.000093627 0.000851435 -0.000786354 0.000188280 -0.001381635 0.000926925 -0.000113386 -0.000031365 -0.001550194 -0.000072284 0.000046288 0.001597246 0.000053910 0.001169769 0.000921783 0.000283181 0.002038790 -0.000469859 -0.001708122 -0.001439596 0.000902961 -0.001297687 0.001474811 0.000967013 0.001434282 0.000588784 -0.001958434 0.000945829 0.017135614 0.003664311 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -669.348295550015 -669.348296316147 -0.000000766133 -669.348296322298 -0.000000006151 -669.348296324563 -0.000000002265 -669.348296325508 -0.000000000944 -669.348296325489 0.000000000018 -669.348296325512 -0.000000000023 -669.348296326 7 6.665182646878e+02 -3.432209608896e+03 1.160790186044e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324275104 LenY= 11324105742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17189.100S 2024-08-21T21:04:17.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.098893 -0.422962 -0.356963 0.409153 0.452179 -0.363770 -0.239100 -0.137134 0.025904 0.341385 -0.399581 -0.570515 -0.400499 0.045367 -0.295272 0.159425 0.163488 0.161769 0.164858 0.169610 0.164456 0.165128 0.342429 0.169499 0.176333 0.173705 -0.00000 -19.18021 -19.11461 -14.34903 -10.33506 -10.24441 -10.19914 -10.19534 -10.19380 -10.18267 -10.18197 -10.18115 -10.17997 -10.17990 -10.17966 -10.17864 -1.12449 -1.03572 -0.94206 -0.88435 -0.83229 -0.78426 -0.75284 -0.74030 -0.71084 -0.64198 -0.62800 -0.62181 -0.59205 -0.56584 -0.52713 -0.51073 -0.50690 -0.49164 -0.47959 -0.45778 -0.45285 -0.44151 -0.43335 -0.43165 -0.41464 -0.40518 -0.39792 -0.39586 -0.38324 -0.35596 -0.34535 -0.33856 -0.32524 -0.30782 -0.29332 -0.27411 -0.25828 -0.22836 -0.05573 -0.02845 0.00457 0.00829 0.01707 0.02193 0.02623 0.03183 0.03759 0.04074 0.04214 0.05000 0.05827 0.06104 0.06939 0.07042 0.07311 0.07724 0.08335 0.08964 0.09575 0.10357 0.10777 0.11307 0.11678 0.11759 0.12536 0.13759 0.13985 0.14455 0.14838 0.15509 0.15907 0.16111 0.16379 0.17061 0.17619 0.17752 0.18524 0.18576 0.19139 0.19667 0.20283 0.20389 0.20946 0.21040 0.21437 0.21687 0.22197 0.22354 0.22612 0.23260 0.23404 0.23724 0.24065 0.24886 0.25296 0.25590 0.25983 0.26484 0.26823 0.27282 0.27747 0.28179 0.28880 0.29020 0.29411 0.29891 0.30049 0.30865 0.31792 0.32395 0.32975 0.33249 0.33654 0.34855 0.36228 0.36762 0.36969 0.38856 0.40311 0.40937 0.41888 0.43263 0.44445 0.45180 0.47058 0.47469 0.48459 0.49383 0.50482 0.51671 0.52664 0.54069 0.54543 0.55285 0.55564 0.56453 0.57201 0.58124 0.58468 0.59421 0.59542 0.60219 0.61922 0.62360 0.62868 0.63094 0.63917 0.65096 0.66112 0.66820 0.67640 0.67774 0.69115 0.70295 0.71477 0.71791 0.72263 0.72479 0.73471 0.74210 0.74596 0.75937 0.77066 0.78416 0.80451 0.81005 0.82133 0.83214 0.84144 0.85495 0.85810 0.86793 0.88476 0.88821 0.90167 0.91490 0.92637 0.93437 0.93997 0.94528 0.96478 0.98659 1.00066 1.01685 1.02983 1.04944 1.04955 1.05500 1.06901 1.07277 1.07703 1.08920 1.10659 1.11936 1.13016 1.13878 1.14375 1.16264 1.18035 1.20315 1.21088 1.22215 1.25923 1.27595 1.30617 1.33669 1.35586 1.37509 1.40043 1.43435 1.45649 1.45974 1.47536 1.48134 1.48831 1.49678 1.50288 1.51778 1.52591 1.53424 1.55799 1.56487 1.56904 1.58143 1.58265 1.60795 1.62255 1.63712 1.65370 1.66036 1.67735 1.68793 1.71085 1.74128 1.74635 1.75668 1.76520 1.77781 1.78645 1.78812 1.80270 1.80570 1.82566 1.85692 1.87298 1.88197 1.89485 1.89848 1.91121 1.91881 1.92628 1.93981 1.95507 1.96027 1.98039 1.98677 2.01045 2.01483 2.03818 2.05914 2.07026 2.07352 2.10652 2.11768 2.12591 2.14849 2.18366 2.18969 2.19721 2.23071 2.26446 2.31681 2.34121 2.36515 2.39736 2.40050 2.42878 2.43302 2.44865 2.46216 2.49215 2.51181 2.52560 2.53778 2.55826 2.59781 2.60645 2.64015 2.64938 2.66863 2.69524 2.70071 2.70389 2.71141 2.71966 2.73049 2.74496 2.74705 2.76275 2.76839 2.77288 2.77813 2.79821 2.80748 2.81180 2.82879 2.83807 2.86241 2.86605 2.88446 2.89582 2.90824 2.91313 2.93440 2.95454 2.98045 3.02969 3.05947 3.08635 3.09129 3.12123 3.12452 3.18700 3.23063 3.27387 3.33718 3.34667 3.36105 3.37529 3.39126 3.39633 3.42059 3.48344 3.52586 3.53743 3.57233 3.59739 3.63279 3.65759 3.68316 3.75622 3.78244 3.82429 3.86913 3.94198 4.03195 4.03918 4.05388 4.09453 4.11867 4.18513 4.23939 4.37355 4.81926 4.82462 4.83635 4.89754 5.07404 5.14781 5.19491 5.43375 5.73463 5.89977 23.53856 23.79915 23.84527 23.89642 23.92920 23.94792 23.97280 24.00374 24.11282 24.12314 24.18385 24.19178 35.60908 49.94513 50.01231 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.116459 -0.425711 -0.352802 0.368154 0.437548 -0.412789 -0.184991 -0.102419 -0.007726 0.308429 -0.394388 -0.498348 -0.396295 0.025915 -0.289174 0.161918 0.167864 0.164015 0.166152 0.172360 0.167000 0.167490 0.346025 0.172640 0.179231 0.176359 -0.00000 6.91393387e-01 -3.27652182e-01 -1.26152875e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7573 -0.8328 -3.2065 3.7501 -56.9191 -74.8055 -96.0310 -4.3473 -11.5000 1.0013 18.9994 1.1130 -20.1124 -4.3473 -11.5000 1.0013 96.1636 5.2504 -12.3534 -3.9101 -20.3039 -9.8175 17.0825 -2.3123 -0.3195 -0.4374 -2405.9560 -1051.7701 -258.8040 -83.3328 -122.2791 11.7921 6.5361 -33.1821 -0.3732 -652.9985 -563.5731 -267.3318 7.1890 -11.2836 -12.1878 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -669.3482963 2.835E-9 1.002E-5 12.5273328,2.0794159,-14.6067487,-6.0428942,8.4840941,0.4525114 C01 [X(C12H11N1O2)] -0.6031381 0.5953941 -1.207711 -0.000017174 0.000007996 -0.000005859 -0.000007119 0.000002341 -0.000018922 0.000037048 -0.000015574 0.000018679 -0.000023178 0.000001872 -0.000010879 0.000008409 -0.000001901 -0.000000649 0.000044787 -0.000019214 0.000011263 -0.000000036 0.000012011 -0.000002418 -0.000001012 -0.000002200 0.000000004 -0.000002241 0.000002860 -0.000006379 -0.000006741 0.000007446 -0.000000828 0.000001880 -0.000003126 -0.000001711 -0.000003545 -0.000002099 -0.000004007 -0.000000507 0.000006375 -0.000003827 -0.000011747 -0.000000190 0.000012700 -0.000008490 -0.000005491 0.000003899 0.000003997 0.000002592 -0.000004723 -0.000001239 0.000003888 0.000000027 0.000003279 0.000009332 -0.000004846 0.000005331 -0.000001722 0.000001396 0.000008050 0.000002033 0.000000112 -0.000004289 0.000003101 -0.000002245 -0.000001296 0.000004883 -0.000006228 -0.000016833 0.000000546 0.000009545 -0.000003703 -0.000006545 0.000009675 -0.000003712 -0.000005668 0.000002018 0.000000081 -0.000003545 0.000004200 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3759,-.1813,-.9776;-2.0329,-.0606,1.2132;-3.3268,.7882,-.4652;.9271,.0594,-.2485;2.1705,-.5753,.0719;-.1646,-.778,-.5974;2.2644,-1.9919,.0241;.8351,1.475,-.2033;3.2777,.2398,.429;-.0588,-2.1424,-.6394;1.1763,-2.7562,-.3244;1.9296,2.2309,.1472;3.161,1.6095,.4669;-2.2476,.1741,.0303;-4.4036,1.2498,.4031;3.2118,-2.46,.2675;-.1039,1.9562,-.4483;4.2193,-.2407,.6722;-.9231,-2.7356,-.9121;1.2536,-3.8365,-.3597;1.8517,3.3116,.1796;4.0133,2.2206,.7413;-3.3872,.9245,-1.4636;-5.1675,1.7114,-.2195;-4.0377,1.9875,1.1201;-4.849,.4163,.9502; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Carbaryl CONF1 water EM64L-G16RevC.01 72 C1[X(C12H11NO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3759,-.1813,-.9776;-2.0329,-.0606,1.2132;-3.3268,.7882,-.4652;.9271,.0594,-.2485;2.1705,-.5753,.0719;-.1646,-.778,-.5974;2.2644,-1.9919,.0241;.8351,1.475,-.2033;3.2777,.2398,.429;-.0588,-2.1424,-.6394;1.1763,-2.7562,-.3244;1.9296,2.2309,.1472;3.161,1.6095,.4669;-2.2476,.1741,.0303;-4.4036,1.2498,.4031;3.2118,-2.46,.2675;-.1039,1.9562,-.4483;4.2193,-.2407,.6722;-.9231,-2.7356,-.9121;1.2536,-3.8365,-.3597;1.8517,3.3117,.1796;4.0133,2.2205,.7413;-3.3872,.9245,-1.4636;-5.1675,1.7114,-.2195;-4.0377,1.9875,1.1201;-4.849,.4163,.9502; Optimization Carbaryl CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 15 15 15 6 14 14 14 15 23 5 6 8 7 9 10 11 16 12 17 13 18 11 19 20 13 21 22 24 25 26 1.4028 1.3791 1.2249 1.3369 1.4582 1.0095 1.4323 1.4195 1.4193 1.4206 1.4205 1.3692 1.3746 1.0845 1.3756 1.0832 1.3751 1.0847 1.4147 1.0832 1.0836 1.4159 1.0841 1.0841 1.0882 1.0919 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 14 14 15 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 2 3 3 3 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 23 23 6 8 8 7 9 9 4 10 10 11 16 16 12 17 17 13 18 18 11 19 19 10 20 20 13 21 21 12 22 22 2 3 3 24 25 26 25 26 26 117.2108 121.389 118.478 120.1321 117.4689 119.4164 123.1146 119.456 118.5933 121.9506 118.6752 118.8376 122.4079 120.7107 118.7287 120.5607 120.3035 119.4792 120.2173 120.817 118.6012 120.5818 119.5429 119.4564 121.0006 120.4129 120.4035 119.1835 120.5541 119.8858 119.5601 120.3156 120.1125 119.5719 123.0642 110.9601 125.9753 108.1817 110.9383 110.9749 108.9215 108.9122 108.8655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 14 14 6 6 15 15 23 23 14 14 14 23 23 23 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 16 16 4 4 17 17 5 5 18 18 6 6 19 19 8 8 21 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 4 10 2 3 1 2 1 2 24 25 26 24 25 26 7 9 7 9 1 10 1 10 12 17 12 17 11 16 11 16 13 18 13 18 11 19 11 19 10 20 10 20 13 21 13 21 12 22 12 22 7 20 7 20 9 22 9 22 -85.2266 97.9333 -3.2515 176.9544 179.3832 -0.4035 -0.2766 179.9367 -179.8378 60.7485 -60.4138 -0.1835 -119.5972 119.2405 0.257 -179.7823 -179.8616 0.0992 -176.9993 -0.2781 3.124 179.8452 -0.1025 179.8176 179.7719 -0.308 -0.0663 179.911 179.9744 -0.0484 -0.0073 179.9669 179.9524 -0.0734 176.8157 -3.2757 0.0996 -179.9918 -0.1198 179.9781 179.9033 0.0012 0.0131 -179.9972 -179.9065 0.0833 -0.0827 179.9777 179.9437 0.0041 0.1058 -179.9909 -179.8014 0.1019 0.0809 -179.9793 -179.9089 0.0309 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00019 0.00227 0.00463 0.00829 0.01430 0.01531 0.01666 0.01796 0.01873 0.01948 0.02125 0.02201 0.02254 0.02327 0.02437 0.02470 0.02560 0.02742 0.02789 0.02891 0.05994 0.06053 0.07943 0.10706 0.10941 0.11530 0.11541 0.11849 0.12140 0.12214 0.12421 0.12961 0.16467 0.16935 0.18037 0.18403 0.18794 0.18857 0.19060 0.19621 0.19733 0.20061 0.22622 0.23652 0.27230 0.27799 0.28676 0.33374 0.33520 0.34452 0.34939 0.35556 0.35650 0.35706 0.35808 0.35854 0.35994 0.36273 0.36713 0.38116 0.39177 0.39578 0.41957 0.43149 0.45930 0.46706 0.47961 0.48694 0.49977 0.51307 0.52264 0.76803 Angle between quadratic step and forces= 82.21 degrees. 1 2 0.00055474 0.00000040 0.00000037 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.65090 2.60620 2.31476 2.52634 2.75566 1.90773 2.70660 2.68238 2.68208 2.68445 2.68440 2.58733 2.59763 2.04937 2.59949 2.04689 2.59855 2.04986 2.67342 2.04691 2.04773 2.67558 2.04856 2.04856 2.05636 2.06345 2.06346 2.04571 2.11864 2.06783 2.09670 2.05022 2.08421 2.14876 2.08490 2.06984 2.12844 2.07127 2.07411 2.13642 2.10680 2.07221 2.10418 2.09969 2.08530 2.09819 2.10865 2.06998 2.10455 2.08642 2.08491 2.11186 2.10160 2.10144 2.08014 2.10407 2.09240 2.08672 2.09990 2.09636 2.08692 2.14788 1.93662 2.19868 1.88813 1.93624 1.93688 1.90104 1.90088 1.90006 -1.48748 1.70926 -0.05675 3.08844 3.13083 -0.00704 -0.00483 3.14049 -3.13876 1.06026 -1.05442 -0.00320 -2.08737 2.08114 0.00449 -3.13779 -3.13918 0.00173 -3.08922 -0.00485 0.05452 3.13889 -0.00179 3.13841 3.13761 -0.00538 -0.00116 3.14004 3.14115 -0.00084 -0.00013 3.14101 3.14076 -0.00128 3.08602 -0.05717 0.00174 -3.14145 -0.00209 3.14121 3.13991 0.00002 0.00023 -3.14154 -3.13996 0.00145 -0.00144 3.14120 3.14061 0.00007 0.00185 -3.14143 -3.13813 0.00178 0.00141 -3.14123 -3.14000 0.00054 0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00002 -0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00005 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00003 0.00005 0.00010 -0.00016 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00009 0.00004 0.00005 0.00002 0.00001 -0.00003 -0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00005 0.00007 -0.00004 -0.00000 0.00001 -0.00031 -0.00035 -0.00058 -0.00064 -0.00094 -0.00101 0.00091 0.00084 -0.00007 0.00000 -0.00003 -0.00195 -0.00187 -0.00190 -0.00003 -0.00002 -0.00007 -0.00005 -0.00001 0.00003 0.00003 0.00006 0.00003 0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00003 0.00002 0.00005 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00009 0.00002 -0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00005 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00003 0.00005 0.00010 -0.00017 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00009 0.00004 0.00005 0.00002 0.00001 -0.00003 -0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00005 0.00007 -0.00004 -0.00000 0.00001 -0.00031 -0.00035 -0.00058 -0.00064 -0.00094 -0.00101 0.00091 0.00084 -0.00007 0.00000 -0.00003 -0.00195 -0.00187 -0.00190 -0.00003 -0.00002 -0.00007 -0.00005 -0.00001 0.00003 0.00003 0.00006 0.00003 0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00003 0.00002 0.00005 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 2.65099 2.60622 2.31473 2.52630 2.75569 1.90772 2.70663 2.68233 2.68208 2.68444 2.68440 2.58732 2.59764 2.04938 2.59948 2.04689 2.59855 2.04986 2.67343 2.04690 2.04773 2.67557 2.04856 2.04856 2.05636 2.06343 2.06346 2.04569 2.11869 2.06793 2.09654 2.05020 2.08419 2.14879 2.08488 2.06985 2.12845 2.07119 2.07414 2.13647 2.10682 2.07221 2.10415 2.09969 2.08534 2.09815 2.10865 2.07001 2.10452 2.08638 2.08494 2.11186 2.10159 2.10141 2.08018 2.10408 2.09239 2.08671 2.09990 2.09635 2.08694 2.14788 1.93666 2.19864 1.88813 1.93619 1.93695 1.90100 1.90087 1.90007 -1.48779 1.70891 -0.05733 3.08779 3.12989 -0.00805 -0.00391 3.14133 -3.13883 1.06027 -1.05444 -0.00515 -2.08924 2.07923 0.00446 -3.13781 -3.13924 0.00168 -3.08923 -0.00483 0.05455 3.13896 -0.00175 3.13844 3.13761 -0.00538 -0.00115 3.14005 3.14114 -0.00085 -0.00009 3.14103 3.14081 -0.00125 3.08605 -0.05714 0.00174 -3.14145 -0.00207 3.14123 3.13992 0.00004 0.00023 -3.14153 -3.13995 0.00147 -0.00144 3.14121 3.14063 0.00009 0.00183 -3.14146 -3.13815 0.00176 0.00139 -3.14125 -3.14004 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.002672 0.000555 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.568618e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 411 A 396 A 396 628 411 53 53 935.5653053049 26 26 26 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0211227688 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.290366 0.000000 2.237937 2.282892 0.000000 2.427676 3.303408 4.321309 0.000000 3.719376 4.385820 5.689223 1.432272 0.000000 1.402796 2.698711 3.531224 1.419452 2.437581 0.000000 4.187319 4.859026 6.263346 2.463826 1.420552 2.785680 0.000000 2.869024 3.548182 4.226223 1.419297 2.462247 2.496095 3.756868 0.000000 4.879771 5.376538 6.687228 2.452906 1.420524 3.733507 2.484267 2.809233 0.000000 2.386461 3.415077 4.393028 2.443890 2.816254 1.369158 2.420711 3.751589 4.236565 0.000000 3.683867 4.464189 5.732414 2.827650 2.429405 2.405440 1.374606 4.246679 3.736313 1.414712 0.000000 4.243856 4.699847 5.485025 2.424233 2.817496 3.740779 4.237847 1.375589 2.420950 4.868038 5.065692 0.000000 5.086923 5.506542 6.605577 2.811496 2.431083 4.229906 3.737630 2.424263 1.375093 5.066244 4.860485 1.415854 0.000000 1.379141 1.224916 1.336880 3.189012 4.481372 2.374694 5.004958 3.354062 5.540047 3.256612 4.520576 4.657584 5.612794 0.000000 3.622315 2.827357 1.458234 5.500767 6.830757 4.804337 7.423908 5.278474 7.747461 5.609914 6.907430 6.413876 7.573403 2.438126 0.000000 5.271699 5.844518 7.337681 3.440031 2.162186 3.870153 1.084482 4.621171 2.705527 3.408858 2.140461 4.864516 4.074704 6.066341 8.472096 0.000000 2.543015 3.247918 3.427984 2.168117 3.442638 2.738874 4.628110 1.083169 3.892391 4.103252 4.884776 2.136649 3.408407 2.828480 4.439752 5.568633 0.000000 5.833672 6.278061 7.700314 3.431615 2.160981 4.595557 2.703402 3.893968 1.084741 4.861916 4.071947 3.409849 2.141336 6.511868 8.754889 2.470648 4.977129 0.000000 2.594938 3.592158 4.288898 3.416932 3.899383 2.122844 3.404309 4.617594 5.319601 1.083176 2.180178 5.824562 6.120477 3.332946 5.452212 4.308713 4.785240 5.931108 0.000000 4.544993 5.247067 6.509925 3.911141 3.415043 3.379732 2.138092 5.330251 4.619056 2.161166 1.083614 6.125944 5.829219 5.338100 7.645649 2.474414 5.950283 4.773853 2.501040 0.000000 4.894613 5.246947 5.796514 3.408112 3.901470 4.625388 5.321875 2.133886 3.395828 5.836694 6.126120 1.084051 2.166612 5.164373 6.590166 5.930452 2.460884 4.297377 6.742396 7.193377 0.000000 6.145487 6.479366 7.575160 3.895459 3.414773 5.313955 4.617140 3.398403 2.135833 6.125603 5.826884 2.166739 1.084051 6.625104 8.479439 4.772294 4.293749 2.470845 7.187795 6.746549 2.485650 0.000000 2.346034 3.157503 1.009528 4.564846 5.957709 3.746092 6.531331 4.440559 6.962100 4.600324 5.972463 5.706949 6.861040 2.023227 2.150255 7.615672 3.588162 7.986051 4.446527 6.739593 5.987001 7.829925 0.000000 4.304996 3.875363 2.073850 6.314616 7.691528 5.600742 8.307016 6.007243 8.596926 6.413024 7.759775 7.125532 8.357320 3.309294 1.088178 9.372902 5.074667 9.628970 6.186276 8.486991 7.210354 9.244938 2.310159 0.000000 4.023613 2.867613 2.111115 5.499153 6.797693 5.059516 7.533525 5.075264 7.552975 5.998683 7.195547 6.051023 7.238155 2.771429 1.091930 8.547766 4.235078 8.564090 6.011530 8.006699 6.109273 8.063276 2.868627 1.773994 0.000000 4.016934 2.868307 2.111568 5.909971 7.143351 5.075874 7.566853 5.895739 8.145278 5.658615 6.927737 7.063049 8.112730 2.769851 1.091934 8.585830 5.180993 9.096260 5.367976 7.552723 7.340014 9.046455 2.867355 1.773893 1.776428 0.000000 C12H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3416,.4877,-.8641;1.9796,.1264,1.3057;3.395,-.2922,-.4358;-.92,-.1488,-.2528;-2.2395,.2683,.1165;.058,.8627,-.4402;-2.5163,1.6528,.2729;-.6451,-1.5322,-.4117;-3.2359,-.7246,.3148;-.224,2.1936,-.2861;-1.5324,2.5922,.075;-1.6365,-2.4644,-.2108;-2.9424,-2.0586,.1562;2.2387,.0996,.1088;4.5112,-.7376,.3901;-3.5198,1.9556,.5512;.3516,-1.8486,-.6938;-4.2351,-.4088,.595;.5593,2.9255,-.4412;-1.7492,3.647,.1953;-1.4191,-3.5192,-.334;-3.7115,-2.8068,.3108;3.4858,-.2695,-1.441;5.3368,-1.0008,-.2681;4.235,-1.6142,.9796;4.8371,.0548,1.0671; 1.0897049 0.4244697 0.3289174 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 1.58D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 9.29D-07 NBFU= 393 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -669.348296325523 -669.348296326 1 6.665182650544e+02 -3.432209606971e+03 1.160790183753e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324275104 LenY= 11324105742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8029 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3124472393. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 78606 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.22D-14 1.23D-09 XBig12= 2.78D+02 1.00D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.22D-14 1.23D-09 XBig12= 3.33D+01 1.23D+00. 78 vectors produced by pass 2 Test12= 2.22D-14 1.23D-09 XBig12= 2.82D-01 1.12D-01. 78 vectors produced by pass 3 Test12= 2.22D-14 1.23D-09 XBig12= 8.87D-04 3.48D-03. 78 vectors produced by pass 4 Test12= 2.22D-14 1.23D-09 XBig12= 1.65D-06 1.10D-04. 75 vectors produced by pass 5 Test12= 2.22D-14 1.23D-09 XBig12= 2.88D-09 3.94D-06. 28 vectors produced by pass 6 Test12= 2.22D-14 1.23D-09 XBig12= 4.93D-12 1.78D-07. 3 vectors produced by pass 7 Test12= 2.22D-14 1.23D-09 XBig12= 6.88D-15 9.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 496 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.444 10.686 292.239 -25.341 4.773 149.941 268.993 12.606 312.211 -32.655 6.027 161.694 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8352.600S 2024-08-21T21:22:20.000 -19.18021 -19.11461 -14.34903 -10.33506 -10.24441 -10.19914 -10.19534 -10.19380 -10.18267 -10.18197 -10.18115 -10.17997 -10.17990 -10.17966 -10.17864 -1.12449 -1.03572 -0.94206 -0.88435 -0.83229 -0.78426 -0.75284 -0.74030 -0.71084 -0.64198 -0.62800 -0.62181 -0.59205 -0.56584 -0.52713 -0.51073 -0.50690 -0.49164 -0.47959 -0.45778 -0.45285 -0.44151 -0.43335 -0.43165 -0.41464 -0.40518 -0.39792 -0.39586 -0.38324 -0.35596 -0.34535 -0.33856 -0.32524 -0.30782 -0.29332 -0.27411 -0.25828 -0.22836 -0.05573 -0.02845 0.00457 0.00829 0.01707 0.02193 0.02623 0.03183 0.03759 0.04074 0.04214 0.05000 0.05827 0.06104 0.06939 0.07042 0.07311 0.07724 0.08335 0.08964 0.09575 0.10357 0.10777 0.11307 0.11678 0.11759 0.12536 0.13759 0.13985 0.14455 0.14838 0.15509 0.15907 0.16111 0.16379 0.17061 0.17619 0.17752 0.18524 0.18576 0.19139 0.19667 0.20283 0.20389 0.20946 0.21040 0.21437 0.21687 0.22197 0.22354 0.22612 0.23260 0.23404 0.23724 0.24065 0.24886 0.25296 0.25590 0.25983 0.26484 0.26823 0.27282 0.27747 0.28179 0.28880 0.29020 0.29411 0.29891 0.30049 0.30865 0.31792 0.32395 0.32975 0.33249 0.33654 0.34855 0.36228 0.36762 0.36969 0.38856 0.40311 0.40937 0.41888 0.43263 0.44445 0.45180 0.47058 0.47469 0.48459 0.49383 0.50482 0.51671 0.52664 0.54069 0.54543 0.55285 0.55564 0.56453 0.57201 0.58124 0.58468 0.59421 0.59542 0.60219 0.61922 0.62360 0.62868 0.63094 0.63917 0.65096 0.66112 0.66820 0.67640 0.67774 0.69115 0.70295 0.71477 0.71791 0.72263 0.72479 0.73471 0.74210 0.74596 0.75937 0.77066 0.78416 0.80451 0.81005 0.82133 0.83214 0.84144 0.85495 0.85810 0.86793 0.88476 0.88821 0.90167 0.91490 0.92637 0.93437 0.93997 0.94528 0.96478 0.98659 1.00066 1.01685 1.02983 1.04944 1.04955 1.05500 1.06901 1.07277 1.07703 1.08920 1.10659 1.11936 1.13016 1.13878 1.14375 1.16264 1.18035 1.20315 1.21088 1.22215 1.25923 1.27595 1.30617 1.33669 1.35586 1.37509 1.40043 1.43435 1.45649 1.45974 1.47536 1.48134 1.48831 1.49678 1.50288 1.51778 1.52591 1.53424 1.55799 1.56487 1.56904 1.58143 1.58265 1.60795 1.62255 1.63712 1.65370 1.66036 1.67735 1.68793 1.71085 1.74128 1.74635 1.75668 1.76520 1.77781 1.78645 1.78812 1.80270 1.80570 1.82566 1.85692 1.87298 1.88197 1.89485 1.89848 1.91121 1.91881 1.92628 1.93981 1.95507 1.96027 1.98039 1.98677 2.01045 2.01483 2.03818 2.05914 2.07026 2.07352 2.10652 2.11768 2.12591 2.14849 2.18366 2.18969 2.19721 2.23071 2.26446 2.31681 2.34121 2.36515 2.39736 2.40050 2.42878 2.43302 2.44865 2.46216 2.49215 2.51181 2.52560 2.53778 2.55826 2.59781 2.60645 2.64015 2.64938 2.66863 2.69524 2.70071 2.70389 2.71141 2.71966 2.73049 2.74496 2.74705 2.76275 2.76839 2.77288 2.77813 2.79821 2.80748 2.81180 2.82879 2.83807 2.86241 2.86605 2.88446 2.89582 2.90824 2.91313 2.93440 2.95454 2.98045 3.02969 3.05947 3.08635 3.09129 3.12123 3.12452 3.18700 3.23063 3.27387 3.33718 3.34667 3.36105 3.37529 3.39126 3.39633 3.42059 3.48344 3.52586 3.53743 3.57233 3.59739 3.63279 3.65759 3.68316 3.75622 3.78244 3.82429 3.86913 3.94198 4.03195 4.03918 4.05388 4.09453 4.11867 4.18513 4.23939 4.37355 4.81926 4.82462 4.83635 4.89754 5.07404 5.14781 5.19491 5.43375 5.73463 5.89977 23.53856 23.79915 23.84527 23.89642 23.92920 23.94792 23.97280 24.00374 24.11282 24.12314 24.18385 24.19178 35.60908 49.94513 50.01231 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.116458 -0.425711 -0.352802 0.368154 0.437548 -0.412789 -0.184991 -0.102419 -0.007726 0.308429 -0.394388 -0.498348 -0.396295 0.025915 -0.289174 0.161918 0.167864 0.164015 0.166152 0.172360 0.167000 0.167490 0.346025 0.172640 0.179231 0.176359 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.116458 -0.425711 -0.006777 0.368154 0.437548 -0.412789 -0.023073 0.065445 0.156289 0.474581 -0.222028 -0.331348 -0.228805 0.025915 0.239056 -0.00000 6.91394201e-01 -3.27652746e-01 -1.26152912e+00 2.59444397e+02 1.06861371e+01 2.92238557e+02 -2.53407152e+01 4.77334173e+00 1.49940651e+02 -5.8638 -3.9273 -0.0008 -0.0006 0.0004 6.1236 35.2443 38.8577 69.2162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6550 38.4690 69.1345 72.4391 139.0284 153.6037 176.9829 247.6733 277.1532 299.7488 361.0931 378.9717 430.2088 468.2710 477.1704 519.1934 545.9548 561.8307 622.0350 639.2365 720.5000 740.9345 751.1272 766.9743 788.6724 801.4738 817.5358 878.1944 889.6420 920.9283 941.5524 983.8269 996.0109 1009.5221 1035.4963 1057.1436 1079.0858 1124.8655 1158.1963 1167.4349 1183.8203 1188.6622 1194.9262 1235.8900 1237.5532 1271.6781 1298.8017 1375.0921 1397.3858 1421.0256 1454.1764 1466.9611 1474.0766 1489.4167 1494.6201 1525.5624 1544.1524 1610.1954 1637.1162 1667.8787 1690.8810 3046.8189 3105.7470 3154.9617 3168.3838 3173.3454 3177.0959 3188.4336 3189.0258 3198.1339 3201.5047 3618.4290 5.2830 4.5275 1.6444 3.8921 1.8202 4.2595 4.1708 4.0661 5.2700 5.3175 4.8963 1.1653 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1.259926 4 0.338975e+01 0.530167 1.220755 5 0.204601e+01 0.310909 0.715893 6 0.191030e+01 0.281101 0.647259 7 0.174120e+01 0.240847 0.554572 8 0.143399e+01 0.156547 0.360462 9 0.135596e+01 0.132246 0.304507 10 0.130786e+01 0.116563 0.268395 11 0.121224e+01 0.083587 0.192467 12 0.119134e+01 0.076034 0.175076 13 0.114341e+01 0.058203 0.134017 14 0.111654e+01 0.047876 0.110238 15 0.111110e+01 0.045753 0.105351 16 0.108890e+01 0.036986 0.085163 17 0.107729e+01 0.032334 0.074451 18 0.107119e+01 0.029865 0.068767 0.100000e+01 0.000000 0.000000 0.112074e+09 8.049504 18.534668 0.222509e+07 6.347347 14.615306 er ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7573 -0.8328 -3.2065 3.7501 -56.9191 -74.8055 -96.0310 -4.3472 -11.5000 1.0013 18.9994 1.1130 -20.1124 -4.3472 -11.5000 1.0013 96.1636 5.2504 -12.3534 -3.9101 -20.3039 -9.8175 17.0825 -2.3123 -0.3195 -0.4374 -2405.9560 -1051.7701 -258.8040 -83.3328 -122.2791 11.7921 6.5361 -33.1821 -0.3732 -652.9984 -563.5731 -267.3318 7.1890 -11.2836 -12.1878 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -669.3482963 4.552E-9 1.001E-5 0.2055448 0.2185333 -669.129763 -669.1288188 -669.1838055 12.5273279,2.0794193,-14.6067472,-6.042886,8.4840936,0.4525133 C01 [X(C12H11N1O2)] -0.6031388 0.5953948 -1.2077113 -2.3189939 0.6869565 0.2904165 0.864427 -0.7708379 -0.1215308 0.5114909 -0.1814862 -0.9713651 -1.0149874 0.1994376 -0.1451265 0.2310427 -0.7098064 0.2135679 -0.1553145 0.2829589 -1.8215211 -1.5368348 0.458049 -0.2227473 0.5262258 -0.8379417 0.1379382 -0.2913366 0.1852045 -0.7810776 -0.3163603 0.2050039 -0.0516658 0.1148335 0.1050463 -0.0081314 -0.1032116 0.0650966 0.0391834 -0.0619596 0.1521151 -0.0044515 0.096583 0.1676407 0.0462991 -0.0137641 0.0570458 0.0201182 1.5964313 -0.3979765 0.1793031 -0.5575412 0.5558198 -0.0144621 0.3615748 -0.0896274 0.076643 0.0224703 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0.000002347 -0.000018917 0.000037027 -0.000015557 0.000018681 -0.000023177 0.000001899 -0.000010873 0.000008404 -0.000001856 -0.000000651 0.000044761 -0.000019231 0.000011251 -0.000000058 0.000011962 -0.000002428 -0.000000999 -0.000002211 0.000000007 -0.000002251 0.000002903 -0.000006377 -0.000006715 0.000007455 -0.000000818 0.000001834 -0.000003128 -0.000001725 -0.000003509 -0.000002137 -0.000004001 -0.000000512 0.000006398 -0.000003827 -0.000011666 -0.000000230 0.000012685 -0.000008516 -0.000005489 0.000003916 0.000004019 0.000002583 -0.000004717 -0.000001236 0.000003886 0.000000027 0.000003294 0.000009318 -0.000004842 0.000005339 -0.000001717 0.000001399 0.000008055 0.000002041 0.000000114 -0.000004291 0.000003102 -0.000002246 -0.000001313 0.000004867 -0.000006233 -0.000016835 0.000000548 0.000009522 -0.000003702 -0.000006546 0.000009673 -0.000003707 -0.000005666 0.000002018 0.000000083 -0.000003545 0.000004197 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3759,-.1813,-.9776;-2.0329,-.0606,1.2132;-3.3268,.7882,-.4652;.9271,.0594,-.2485;2.1705,-.5753,.0719;-.1646,-.778,-.5974;2.2644,-1.9919,.0241;.8351,1.475,-.2033;3.2777,.2398,.429;-.0588,-2.1424,-.6394;1.1763,-2.7562,-.3244;1.9296,2.2309,.1472;3.161,1.6095,.4669;-2.2476,.1741,.0303;-4.4036,1.2498,.4031;3.2118,-2.46,.2675;-.1039,1.9562,-.4483;4.2193,-.2407,.6722;-.9231,-2.7356,-.9121;1.2536,-3.8365,-.3597;1.8517,3.3116,.1796;4.0133,2.2206,.7413;-3.3872,.9245,-1.4636;-5.1675,1.7114,-.2195;-4.0377,1.9875,1.1201;-4.849,.4163,.9502; Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C12H11NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3759,-.1813,-.9776;-2.0329,-.0606,1.2132;-3.3268,.7882,-.4652;.9271,.0594,-.2485;2.1705,-.5753,.0719;-.1646,-.778,-.5974;2.2644,-1.9919,.0241;.8351,1.475,-.2033;3.2777,.2398,.429;-.0588,-2.1424,-.6394;1.1763,-2.7562,-.3244;1.9296,2.2309,.1472;3.161,1.6095,.4669;-2.2476,.1741,.0303;-4.4036,1.2498,.4031;3.2118,-2.46,.2675;-.1039,1.9562,-.4483;4.2193,-.2407,.6722;-.9231,-2.7356,-.9121;1.2536,-3.8365,-.3597;1.8517,3.3117,.1796;4.0133,2.2205,.7413;-3.3872,.9245,-1.4636;-5.1675,1.7114,-.2195;-4.0377,1.9875,1.1201;-4.849,.4163,.9502; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Carbaryl CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 411 A 396 A 396 628 411 53 53 935.5653053049 26 26 26 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0211227688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.290366 0.000000 2.237937 2.282892 0.000000 2.427676 3.303408 4.321309 0.000000 3.719376 4.385820 5.689223 1.432272 0.000000 1.402796 2.698711 3.531224 1.419452 2.437581 0.000000 4.187319 4.859026 6.263346 2.463826 1.420552 2.785680 0.000000 2.869024 3.548182 4.226223 1.419297 2.462247 2.496095 3.756868 0.000000 4.879771 5.376538 6.687228 2.452906 1.420524 3.733507 2.484267 2.809233 0.000000 2.386461 3.415077 4.393028 2.443890 2.816254 1.369158 2.420711 3.751589 4.236565 0.000000 3.683867 4.464189 5.732414 2.827650 2.429405 2.405440 1.374606 4.246679 3.736313 1.414712 0.000000 4.243856 4.699847 5.485025 2.424233 2.817496 3.740779 4.237847 1.375589 2.420950 4.868038 5.065692 0.000000 5.086923 5.506542 6.605577 2.811496 2.431083 4.229906 3.737630 2.424263 1.375093 5.066244 4.860485 1.415854 0.000000 1.379141 1.224916 1.336880 3.189012 4.481372 2.374694 5.004958 3.354062 5.540047 3.256612 4.520576 4.657584 5.612794 0.000000 3.622315 2.827357 1.458234 5.500767 6.830757 4.804337 7.423908 5.278474 7.747461 5.609914 6.907430 6.413876 7.573403 2.438126 0.000000 5.271699 5.844518 7.337681 3.440031 2.162186 3.870153 1.084482 4.621171 2.705527 3.408858 2.140461 4.864516 4.074704 6.066341 8.472096 0.000000 2.543015 3.247918 3.427984 2.168117 3.442638 2.738874 4.628110 1.083169 3.892391 4.103252 4.884776 2.136649 3.408407 2.828480 4.439752 5.568633 0.000000 5.833672 6.278061 7.700314 3.431615 2.160981 4.595557 2.703402 3.893968 1.084741 4.861916 4.071947 3.409849 2.141336 6.511868 8.754889 2.470648 4.977129 0.000000 2.594938 3.592158 4.288898 3.416932 3.899383 2.122844 3.404309 4.617594 5.319601 1.083176 2.180178 5.824562 6.120477 3.332946 5.452212 4.308713 4.785240 5.931108 0.000000 4.544993 5.247067 6.509925 3.911141 3.415043 3.379732 2.138092 5.330251 4.619056 2.161166 1.083614 6.125944 5.829219 5.338100 7.645649 2.474414 5.950283 4.773853 2.501040 0.000000 4.894613 5.246947 5.796514 3.408112 3.901470 4.625388 5.321875 2.133886 3.395828 5.836694 6.126120 1.084051 2.166612 5.164373 6.590166 5.930452 2.460884 4.297377 6.742396 7.193377 0.000000 6.145487 6.479366 7.575160 3.895459 3.414773 5.313955 4.617140 3.398403 2.135833 6.125603 5.826884 2.166739 1.084051 6.625104 8.479439 4.772294 4.293749 2.470845 7.187795 6.746549 2.485650 0.000000 2.346034 3.157503 1.009528 4.564846 5.957709 3.746092 6.531331 4.440559 6.962100 4.600324 5.972463 5.706949 6.861040 2.023227 2.150255 7.615672 3.588162 7.986051 4.446527 6.739593 5.987001 7.829925 0.000000 4.304996 3.875363 2.073850 6.314616 7.691528 5.600742 8.307016 6.007243 8.596926 6.413024 7.759775 7.125532 8.357320 3.309294 1.088178 9.372902 5.074667 9.628970 6.186276 8.486991 7.210354 9.244938 2.310159 0.000000 4.023613 2.867613 2.111115 5.499153 6.797693 5.059516 7.533525 5.075264 7.552975 5.998683 7.195547 6.051023 7.238155 2.771429 1.091930 8.547766 4.235078 8.564090 6.011530 8.006699 6.109273 8.063276 2.868627 1.773994 0.000000 4.016934 2.868307 2.111568 5.909971 7.143351 5.075874 7.566853 5.895739 8.145278 5.658615 6.927737 7.063049 8.112730 2.769851 1.091934 8.585830 5.180993 9.096260 5.367976 7.552723 7.340014 9.046455 2.867355 1.773893 1.776428 0.000000 C12H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3416,.4877,-.8641;1.9796,.1264,1.3057;3.395,-.2922,-.4358;-.92,-.1488,-.2528;-2.2395,.2683,.1165;.058,.8627,-.4402;-2.5163,1.6528,.2729;-.6451,-1.5322,-.4117;-3.2359,-.7246,.3148;-.224,2.1936,-.2861;-1.5324,2.5922,.075;-1.6365,-2.4644,-.2108;-2.9424,-2.0586,.1562;2.2387,.0996,.1088;4.5112,-.7376,.3901;-3.5198,1.9556,.5512;.3516,-1.8486,-.6938;-4.2351,-.4088,.595;.5593,2.9255,-.4412;-1.7492,3.647,.1953;-1.4191,-3.5192,-.334;-3.7115,-2.8068,.3108;3.4858,-.2695,-1.441;5.3368,-1.0008,-.2681;4.235,-1.6142,.9796;4.8371,.0548,1.0671; 1.0897049 0.4244697 0.3289174 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 1.58D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 9.29D-07 NBFU= 393 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -669.348296325544 -669.348296326 1 6.665182647407e+02 -3.432209606963e+03 1.160790184059e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324275104 LenY= 11324105742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT113.700S 2024-08-21T21:22:35.000 -19.18021 -19.11461 -14.34903 -10.33506 -10.24441 -10.19914 -10.19534 -10.19380 -10.18267 -10.18197 -10.18115 -10.17997 -10.17990 -10.17966 -10.17864 -1.12449 -1.03572 -0.94206 -0.88435 -0.83229 -0.78426 -0.75284 -0.74030 -0.71084 -0.64198 -0.62800 -0.62181 -0.59205 -0.56584 -0.52713 -0.51073 -0.50690 -0.49164 -0.47959 -0.45778 -0.45285 -0.44151 -0.43335 -0.43165 -0.41464 -0.40518 -0.39792 -0.39586 -0.38324 -0.35596 -0.34535 -0.33856 -0.32524 -0.30782 -0.29332 -0.27411 -0.25828 -0.22836 -0.05573 -0.02845 0.00457 0.00829 0.01707 0.02193 0.02623 0.03183 0.03759 0.04074 0.04214 0.05000 0.05827 0.06104 0.06939 0.07042 0.07311 0.07724 0.08335 0.08964 0.09575 0.10357 0.10777 0.11307 0.11678 0.11759 0.12536 0.13759 0.13985 0.14455 0.14838 0.15509 0.15907 0.16111 0.16379 0.17061 0.17619 0.17752 0.18524 0.18576 0.19139 0.19667 0.20283 0.20389 0.20946 0.21040 0.21437 0.21687 0.22197 0.22354 0.22612 0.23260 0.23404 0.23724 0.24065 0.24886 0.25296 0.25590 0.25983 0.26484 0.26823 0.27282 0.27747 0.28179 0.28880 0.29020 0.29411 0.29891 0.30049 0.30865 0.31792 0.32395 0.32975 0.33249 0.33654 0.34855 0.36228 0.36762 0.36969 0.38856 0.40311 0.40937 0.41888 0.43263 0.44445 0.45180 0.47058 0.47469 0.48459 0.49383 0.50482 0.51671 0.52664 0.54069 0.54543 0.55285 0.55564 0.56453 0.57201 0.58124 0.58468 0.59421 0.59542 0.60219 0.61922 0.62360 0.62868 0.63094 0.63917 0.65096 0.66112 0.66820 0.67640 0.67774 0.69115 0.70295 0.71477 0.71791 0.72263 0.72479 0.73471 0.74210 0.74596 0.75937 0.77066 0.78416 0.80451 0.81005 0.82133 0.83214 0.84144 0.85495 0.85810 0.86793 0.88476 0.88821 0.90167 0.91490 0.92637 0.93437 0.93997 0.94528 0.96478 0.98659 1.00066 1.01685 1.02983 1.04944 1.04955 1.05500 1.06901 1.07277 1.07703 1.08920 1.10659 1.11936 1.13016 1.13878 1.14375 1.16264 1.18035 1.20315 1.21088 1.22215 1.25923 1.27595 1.30617 1.33669 1.35586 1.37509 1.40043 1.43435 1.45649 1.45974 1.47536 1.48134 1.48831 1.49678 1.50288 1.51778 1.52591 1.53424 1.55799 1.56487 1.56904 1.58143 1.58265 1.60795 1.62255 1.63712 1.65370 1.66036 1.67735 1.68793 1.71085 1.74128 1.74635 1.75668 1.76520 1.77781 1.78645 1.78812 1.80270 1.80570 1.82566 1.85692 1.87298 1.88197 1.89485 1.89848 1.91121 1.91881 1.92628 1.93981 1.95507 1.96027 1.98039 1.98677 2.01045 2.01483 2.03818 2.05914 2.07026 2.07352 2.10652 2.11768 2.12591 2.14849 2.18366 2.18969 2.19721 2.23071 2.26446 2.31681 2.34121 2.36515 2.39736 2.40050 2.42878 2.43302 2.44865 2.46216 2.49215 2.51181 2.52560 2.53778 2.55826 2.59781 2.60645 2.64015 2.64938 2.66863 2.69524 2.70071 2.70389 2.71141 2.71966 2.73049 2.74496 2.74705 2.76275 2.76839 2.77288 2.77813 2.79821 2.80748 2.81180 2.82879 2.83807 2.86241 2.86605 2.88446 2.89582 2.90824 2.91313 2.93440 2.95454 2.98045 3.02969 3.05947 3.08635 3.09129 3.12123 3.12452 3.18700 3.23063 3.27387 3.33718 3.34667 3.36105 3.37529 3.39126 3.39633 3.42059 3.48344 3.52586 3.53743 3.57233 3.59739 3.63279 3.65759 3.68316 3.75622 3.78244 3.82429 3.86913 3.94198 4.03195 4.03918 4.05388 4.09453 4.11867 4.18513 4.23939 4.37355 4.81926 4.82462 4.83635 4.89754 5.07404 5.14781 5.19491 5.43375 5.73463 5.89977 23.53856 23.79915 23.84527 23.89642 23.92920 23.94792 23.97280 24.00374 24.11282 24.12314 24.18385 24.19178 35.60908 49.94513 50.01231 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.116459 -0.425711 -0.352802 0.368154 0.437548 -0.412789 -0.184991 -0.102419 -0.007725 0.308429 -0.394388 -0.498348 -0.396296 0.025915 -0.289174 0.161918 0.167864 0.164015 0.166152 0.172360 0.167000 0.167490 0.346025 0.172640 0.179231 0.176359 -0.00000 1.7573 -0.8328 -3.2065 3.7501 -56.9191 -74.8055 -96.0310 -4.3473 -11.5000 1.0013 18.9995 1.1130 -20.1124 -4.3473 -11.5000 1.0013 96.1635 5.2504 -12.3534 -3.9101 -20.3039 -9.8175 17.0825 -2.3123 -0.3195 -0.4374 -2405.9560 -1051.7701 -258.8040 -83.3328 -122.2791 11.7921 6.5361 -33.1821 -0.3732 -652.9985 -563.5731 -267.3318 7.1890 -11.2836 -12.1878 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-08-21T00:00:00.000 0 Wavefunction Carbaryl CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-669.3482963 RMSD=6.341e-09 Dipole=-0.6031373,0.5953935,-1.2077108 Quadrupole=12.5273382,2.0794122,-14.6067504,-6.0429,8.4840947,0.4525103 PG=C01 [X(C12H11N1O2)] 0 -1.3759323094 -0.1812820929 -0.9776406624 0 -2.0328666216 -0.0606438725 1.2131718793 0 -3.326763007 0.7882487672 -0.4651638194 0 0.927124112 0.0593970252 -0.2485213333 0 2.1704723717 -0.5752836211 0.0718999275 0 -0.1646382258 -0.7779643042 -0.5974117715 0 2.2643755084 -1.9919205565 0.0240506312 0 0.8350620935 1.4749836078 -0.2033128441 0 3.2776848446 0.2398494872 0.4290084442 0 -0.0587721988 -2.1423767475 -0.6394178466 0 1.1762824671 -2.7562317013 -0.3244082261 0 1.9295968604 2.2308873843 0.147183236 0 3.1609594326 1.6094554927 0.4668868469 0 -2.2476047948 0.17409061 0.0302915924 0 -4.4036274144 1.2497618227 0.4030620211 0 3.2118396865 -2.4600495333 0.2674990014 0 -0.1039160939 1.9561746165 -0.4483236788 0 4.2192539571 -0.2407235639 0.6722352421 0 -0.923088491 -2.7355613067 -0.9121062031 0 1.2535852046 -3.836510227 -0.3596548169 0 1.8516868718 3.3116495492 0.1795716253 0 4.0132629165 2.2205503376 0.7413093603 0 -3.3871508068 0.9244683206 -1.4636350147 0 -5.1675060995 1.7113682171 -0.2194654008 0 -4.0377399959 1.9875314121 1.1200927389 0 -4.8489863195 0.4163193266 0.9501890172 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C12H11NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3759,-.1813,-.9776;-2.0329,-.0606,1.2132;-3.3268,.7882,-.4652;.9271,.0594,-.2485;2.1705,-.5753,.0719;-.1646,-.778,-.5974;2.2644,-1.9919,.0241;.8351,1.475,-.2033;3.2777,.2398,.429;-.0588,-2.1424,-.6394;1.1763,-2.7562,-.3244;1.9296,2.2309,.1472;3.161,1.6095,.4669;-2.2476,.1741,.0303;-4.4036,1.2498,.4031;3.2118,-2.46,.2675;-.1039,1.9562,-.4483;4.2193,-.2407,.6722;-.9231,-2.7356,-.9121;1.2536,-3.8365,-.3597;1.8517,3.3117,.1796;4.0133,2.2205,.7413;-3.3872,.9245,-1.4636;-5.1675,1.7114,-.2195;-4.0377,1.9875,1.1201;-4.849,.4163,.9502; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Carbaryl CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 411 A 396 A 396 628 411 53 53 935.5653053049 26 26 26 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0211227688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.290366 0.000000 2.237937 2.282892 0.000000 2.427676 3.303408 4.321309 0.000000 3.719376 4.385820 5.689223 1.432272 0.000000 1.402796 2.698711 3.531224 1.419452 2.437581 0.000000 4.187319 4.859026 6.263346 2.463826 1.420552 2.785680 0.000000 2.869024 3.548182 4.226223 1.419297 2.462247 2.496095 3.756868 0.000000 4.879771 5.376538 6.687228 2.452906 1.420524 3.733507 2.484267 2.809233 0.000000 2.386461 3.415077 4.393028 2.443890 2.816254 1.369158 2.420711 3.751589 4.236565 0.000000 3.683867 4.464189 5.732414 2.827650 2.429405 2.405440 1.374606 4.246679 3.736313 1.414712 0.000000 4.243856 4.699847 5.485025 2.424233 2.817496 3.740779 4.237847 1.375589 2.420950 4.868038 5.065692 0.000000 5.086923 5.506542 6.605577 2.811496 2.431083 4.229906 3.737630 2.424263 1.375093 5.066244 4.860485 1.415854 0.000000 1.379141 1.224916 1.336880 3.189012 4.481372 2.374694 5.004958 3.354062 5.540047 3.256612 4.520576 4.657584 5.612794 0.000000 3.622315 2.827357 1.458234 5.500767 6.830757 4.804337 7.423908 5.278474 7.747461 5.609914 6.907430 6.413876 7.573403 2.438126 0.000000 5.271699 5.844518 7.337681 3.440031 2.162186 3.870153 1.084482 4.621171 2.705527 3.408858 2.140461 4.864516 4.074704 6.066341 8.472096 0.000000 2.543015 3.247918 3.427984 2.168117 3.442638 2.738874 4.628110 1.083169 3.892391 4.103252 4.884776 2.136649 3.408407 2.828480 4.439752 5.568633 0.000000 5.833672 6.278061 7.700314 3.431615 2.160981 4.595557 2.703402 3.893968 1.084741 4.861916 4.071947 3.409849 2.141336 6.511868 8.754889 2.470648 4.977129 0.000000 2.594938 3.592158 4.288898 3.416932 3.899383 2.122844 3.404309 4.617594 5.319601 1.083176 2.180178 5.824562 6.120477 3.332946 5.452212 4.308713 4.785240 5.931108 0.000000 4.544993 5.247067 6.509925 3.911141 3.415043 3.379732 2.138092 5.330251 4.619056 2.161166 1.083614 6.125944 5.829219 5.338100 7.645649 2.474414 5.950283 4.773853 2.501040 0.000000 4.894613 5.246947 5.796514 3.408112 3.901470 4.625388 5.321875 2.133886 3.395828 5.836694 6.126120 1.084051 2.166612 5.164373 6.590166 5.930452 2.460884 4.297377 6.742396 7.193377 0.000000 6.145487 6.479366 7.575160 3.895459 3.414773 5.313955 4.617140 3.398403 2.135833 6.125603 5.826884 2.166739 1.084051 6.625104 8.479439 4.772294 4.293749 2.470845 7.187795 6.746549 2.485650 0.000000 2.346034 3.157503 1.009528 4.564846 5.957709 3.746092 6.531331 4.440559 6.962100 4.600324 5.972463 5.706949 6.861040 2.023227 2.150255 7.615672 3.588162 7.986051 4.446527 6.739593 5.987001 7.829925 0.000000 4.304996 3.875363 2.073850 6.314616 7.691528 5.600742 8.307016 6.007243 8.596926 6.413024 7.759775 7.125532 8.357320 3.309294 1.088178 9.372902 5.074667 9.628970 6.186276 8.486991 7.210354 9.244938 2.310159 0.000000 4.023613 2.867613 2.111115 5.499153 6.797693 5.059516 7.533525 5.075264 7.552975 5.998683 7.195547 6.051023 7.238155 2.771429 1.091930 8.547766 4.235078 8.564090 6.011530 8.006699 6.109273 8.063276 2.868627 1.773994 0.000000 4.016934 2.868307 2.111568 5.909971 7.143351 5.075874 7.566853 5.895739 8.145278 5.658615 6.927737 7.063049 8.112730 2.769851 1.091934 8.585830 5.180993 9.096260 5.367976 7.552723 7.340014 9.046455 2.867355 1.773893 1.776428 0.000000 C12H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3416,.4877,-.8641;1.9796,.1264,1.3057;3.395,-.2922,-.4358;-.92,-.1488,-.2528;-2.2395,.2683,.1165;.058,.8627,-.4402;-2.5163,1.6528,.2729;-.6451,-1.5322,-.4117;-3.2359,-.7246,.3148;-.224,2.1936,-.2861;-1.5324,2.5922,.075;-1.6365,-2.4644,-.2108;-2.9424,-2.0586,.1562;2.2387,.0996,.1088;4.5112,-.7376,.3901;-3.5198,1.9556,.5512;.3516,-1.8486,-.6938;-4.2351,-.4088,.595;.5593,2.9255,-.4412;-1.7492,3.647,.1953;-1.4191,-3.5192,-.334;-3.7115,-2.8068,.3108;3.4858,-.2695,-1.441;5.3368,-1.0008,-.2681;4.235,-1.6142,.9796;4.8371,.0548,1.0671; 1.0897049 0.4244697 0.3289174 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 1.58D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 9.29D-07 NBFU= 393 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -669.348296325544 -669.348296326 1 6.665182647407e+02 -3.432209606963e+03 1.160790184059e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324275104 LenY= 11324105742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2518 291.60 0.1165 0.000 52 55 -0.13161 53 54 0.69094 -669.192045740 2 Singlet-A 4.4166 280.72 0.0014 0.000 52 54 0.47910 53 55 0.51766 3 Singlet-A 5.3125 233.38 0.0070 0.000 51 54 0.69820 4 Singlet-A 5.5299 224.21 0.6108 0.000 50 54 0.32746 52 54 -0.34838 53 55 0.32676 53 57 0.39011 5 Singlet-A 5.6054 221.19 0.7041 0.000 50 54 0.31319 52 54 0.35873 53 55 -0.33418 53 56 -0.14255 53 57 0.35586 6 Singlet-A 5.6491 219.48 0.0347 0.000 53 56 0.65337 53 57 0.13488 53 58 0.18540 7 Singlet-A 5.9739 207.54 0.2906 0.000 49 54 -0.16039 50 54 -0.16033 52 55 0.61390 53 54 0.10612 53 57 0.16463 8 Singlet-A 6.0030 206.54 0.0248 0.000 49 54 -0.16126 50 54 -0.35740 52 55 -0.26032 53 56 -0.14934 53 57 0.29319 53 58 0.35827 9 Singlet-A 6.0364 205.39 0.0035 0.000 49 54 0.21362 50 54 0.24141 53 56 -0.10359 53 57 -0.17393 53 58 0.52247 53 59 -0.21274 10 Singlet-A 6.1028 203.16 0.0145 0.000 51 55 0.69244 PT5045.700S 2024-08-21T21:33:16.000 -19.18021 -19.11461 -14.34903 -10.33506 -10.24441 -10.19914 -10.19534 -10.19380 -10.18267 -10.18197 -10.18115 -10.17997 -10.17990 -10.17966 -10.17864 -1.12449 -1.03572 -0.94206 -0.88435 -0.83229 -0.78426 -0.75284 -0.74030 -0.71084 -0.64198 -0.62800 -0.62181 -0.59205 -0.56584 -0.52713 -0.51073 -0.50690 -0.49164 -0.47959 -0.45778 -0.45285 -0.44151 -0.43335 -0.43165 -0.41464 -0.40518 -0.39792 -0.39586 -0.38324 -0.35596 -0.34535 -0.33856 -0.32524 -0.30782 -0.29332 -0.27411 -0.25828 -0.22836 -0.05573 -0.02845 0.00457 0.00829 0.01707 0.02193 0.02623 0.03183 0.03759 0.04074 0.04214 0.05000 0.05827 0.06104 0.06939 0.07042 0.07311 0.07724 0.08335 0.08964 0.09575 0.10357 0.10777 0.11307 0.11678 0.11759 0.12536 0.13759 0.13985 0.14455 0.14838 0.15509 0.15907 0.16111 0.16379 0.17061 0.17619 0.17752 0.18524 0.18576 0.19139 0.19667 0.20283 0.20389 0.20946 0.21040 0.21437 0.21687 0.22197 0.22354 0.22612 0.23260 0.23404 0.23724 0.24065 0.24886 0.25296 0.25590 0.25983 0.26484 0.26823 0.27282 0.27747 0.28179 0.28880 0.29020 0.29411 0.29891 0.30049 0.30865 0.31792 0.32395 0.32975 0.33249 0.33654 0.34855 0.36228 0.36762 0.36969 0.38856 0.40311 0.40937 0.41888 0.43263 0.44445 0.45180 0.47058 0.47469 0.48459 0.49383 0.50482 0.51671 0.52664 0.54069 0.54543 0.55285 0.55564 0.56453 0.57201 0.58124 0.58468 0.59421 0.59542 0.60219 0.61922 0.62360 0.62868 0.63094 0.63917 0.65096 0.66112 0.66820 0.67640 0.67774 0.69115 0.70295 0.71477 0.71791 0.72263 0.72479 0.73471 0.74210 0.74596 0.75937 0.77066 0.78416 0.80451 0.81005 0.82133 0.83214 0.84144 0.85495 0.85810 0.86793 0.88476 0.88821 0.90167 0.91490 0.92637 0.93437 0.93997 0.94528 0.96478 0.98659 1.00066 1.01685 1.02983 1.04944 1.04955 1.05500 1.06901 1.07277 1.07703 1.08920 1.10659 1.11936 1.13016 1.13878 1.14375 1.16264 1.18035 1.20315 1.21088 1.22215 1.25923 1.27595 1.30617 1.33669 1.35586 1.37509 1.40043 1.43435 1.45649 1.45974 1.47536 1.48134 1.48831 1.49678 1.50288 1.51778 1.52591 1.53424 1.55799 1.56487 1.56904 1.58143 1.58265 1.60795 1.62255 1.63712 1.65370 1.66036 1.67735 1.68793 1.71085 1.74128 1.74635 1.75668 1.76520 1.77781 1.78645 1.78812 1.80270 1.80570 1.82566 1.85692 1.87298 1.88197 1.89485 1.89848 1.91121 1.91881 1.92628 1.93981 1.95507 1.96027 1.98039 1.98677 2.01045 2.01483 2.03818 2.05914 2.07026 2.07352 2.10652 2.11768 2.12591 2.14849 2.18366 2.18969 2.19721 2.23071 2.26446 2.31681 2.34121 2.36515 2.39736 2.40050 2.42878 2.43302 2.44865 2.46216 2.49215 2.51181 2.52560 2.53778 2.55826 2.59781 2.60645 2.64015 2.64938 2.66863 2.69524 2.70071 2.70389 2.71141 2.71966 2.73049 2.74496 2.74705 2.76275 2.76839 2.77288 2.77813 2.79821 2.80748 2.81180 2.82879 2.83807 2.86241 2.86605 2.88446 2.89582 2.90824 2.91313 2.93440 2.95454 2.98045 3.02969 3.05947 3.08635 3.09129 3.12123 3.12452 3.18700 3.23063 3.27387 3.33718 3.34667 3.36105 3.37529 3.39126 3.39633 3.42059 3.48344 3.52586 3.53743 3.57233 3.59739 3.63279 3.65759 3.68316 3.75622 3.78244 3.82429 3.86913 3.94198 4.03195 4.03918 4.05388 4.09453 4.11867 4.18513 4.23939 4.37355 4.81926 4.82462 4.83635 4.89754 5.07404 5.14781 5.19491 5.43375 5.73463 5.89977 23.53856 23.79915 23.84527 23.89642 23.92920 23.94792 23.97280 24.00374 24.11282 24.12314 24.18385 24.19178 35.60908 49.94513 50.01231 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.116459 -0.425711 -0.352802 0.368154 0.437548 -0.412789 -0.184991 -0.102419 -0.007725 0.308429 -0.394388 -0.498348 -0.396296 0.025915 -0.289174 0.161918 0.167864 0.164015 0.166152 0.172360 0.167000 0.167490 0.346025 0.172640 0.179231 0.176359 -0.00000 1.7573 -0.8328 -3.2065 3.7501 -56.9191 -74.8055 -96.0310 -4.3473 -11.5000 1.0013 18.9995 1.1130 -20.1124 -4.3473 -11.5000 1.0013 96.1635 5.2504 -12.3534 -3.9101 -20.3039 -9.8175 17.0825 -2.3123 -0.3195 -0.4374 -2405.9560 -1051.7701 -258.8040 -83.3328 -122.2791 11.7921 6.5361 -33.1821 -0.3732 -652.9985 -563.5731 -267.3318 7.1890 -11.2836 -12.1878 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-08-21T00:00:00.000 0 Electronic spectrum Carbaryl CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-669.3482963 RMSD=5.542e-09 PG=C01[X(C12H11N1O2)] 0 -1.3759323094 -0.1812820929 -0.9776406624 0 -2.0328666216 -0.0606438725 1.2131718793 0 -3.326763007 0.7882487672 -0.4651638194 0 0.927124112 0.0593970252 -0.2485213333 0 2.1704723717 -0.5752836211 0.0718999275 0 -0.1646382258 -0.7779643042 -0.5974117715 0 2.2643755084 -1.9919205565 0.0240506312 0 0.8350620935 1.4749836078 -0.2033128441 0 3.2776848446 0.2398494872 0.4290084442 0 -0.0587721988 -2.1423767475 -0.6394178466 0 1.1762824671 -2.7562317013 -0.3244082261 0 1.9295968604 2.2308873843 0.147183236 0 3.1609594326 1.6094554927 0.4668868469 0 -2.2476047948 0.17409061 0.0302915924 0 -4.4036274144 1.2497618227 0.4030620211 0 3.2118396865 -2.4600495333 0.2674990014 0 -0.1039160939 1.9561746165 -0.4483236788 0 4.2192539571 -0.2407235639 0.6722352421 0 -0.923088491 -2.7355613067 -0.9121062031 0 1.2535852046 -3.836510227 -0.3596548169 0 1.8516868718 3.3116495492 0.1795716253 0 4.0132629165 2.2205503376 0.7413093603 0 -3.3871508068 0.9244683206 -1.4636350147 0 -5.1675060995 1.7113682171 -0.2194654008 0 -4.0377399959 1.9875314121 1.1200927389 0 -4.8489863195 0.4163193266 0.9501890172 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C12H11NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3759,-.1813,-.9776;-2.0329,-.0606,1.2132;-3.3268,.7882,-.4652;.9271,.0594,-.2485;2.1705,-.5753,.0719;-.1646,-.778,-.5974;2.2644,-1.9919,.0241;.8351,1.475,-.2033;3.2777,.2398,.429;-.0588,-2.1424,-.6394;1.1763,-2.7562,-.3244;1.9296,2.2309,.1472;3.161,1.6095,.4669;-2.2476,.1741,.0303;-4.4036,1.2498,.4031;3.2118,-2.46,.2675;-.1039,1.9562,-.4483;4.2193,-.2407,.6722;-.9231,-2.7356,-.9121;1.2536,-3.8365,-.3597;1.8517,3.3117,.1796;4.0133,2.2205,.7413;-3.3872,.9245,-1.4636;-5.1675,1.7114,-.2195;-4.0377,1.9875,1.1201;-4.849,.4163,.9502; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Carbaryl CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 684 A 684 991 774 53 53 935.5653053049 26 26 26 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0211227688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.290366 0.000000 2.237937 2.282892 0.000000 2.427676 3.303408 4.321309 0.000000 3.719376 4.385820 5.689223 1.432272 0.000000 1.402796 2.698711 3.531224 1.419452 2.437581 0.000000 4.187319 4.859026 6.263346 2.463826 1.420552 2.785680 0.000000 2.869024 3.548182 4.226223 1.419297 2.462247 2.496095 3.756868 0.000000 4.879771 5.376538 6.687228 2.452906 1.420524 3.733507 2.484267 2.809233 0.000000 2.386461 3.415077 4.393028 2.443890 2.816254 1.369158 2.420711 3.751589 4.236565 0.000000 3.683867 4.464189 5.732414 2.827650 2.429405 2.405440 1.374606 4.246679 3.736313 1.414712 0.000000 4.243856 4.699847 5.485025 2.424233 2.817496 3.740779 4.237847 1.375589 2.420950 4.868038 5.065692 0.000000 5.086923 5.506542 6.605577 2.811496 2.431083 4.229906 3.737630 2.424263 1.375093 5.066244 4.860485 1.415854 0.000000 1.379141 1.224916 1.336880 3.189012 4.481372 2.374694 5.004958 3.354062 5.540047 3.256612 4.520576 4.657584 5.612794 0.000000 3.622315 2.827357 1.458234 5.500767 6.830757 4.804337 7.423908 5.278474 7.747461 5.609914 6.907430 6.413876 7.573403 2.438126 0.000000 5.271699 5.844518 7.337681 3.440031 2.162186 3.870153 1.084482 4.621171 2.705527 3.408858 2.140461 4.864516 4.074704 6.066341 8.472096 0.000000 2.543015 3.247918 3.427984 2.168117 3.442638 2.738874 4.628110 1.083169 3.892391 4.103252 4.884776 2.136649 3.408407 2.828480 4.439752 5.568633 0.000000 5.833672 6.278061 7.700314 3.431615 2.160981 4.595557 2.703402 3.893968 1.084741 4.861916 4.071947 3.409849 2.141336 6.511868 8.754889 2.470648 4.977129 0.000000 2.594938 3.592158 4.288898 3.416932 3.899383 2.122844 3.404309 4.617594 5.319601 1.083176 2.180178 5.824562 6.120477 3.332946 5.452212 4.308713 4.785240 5.931108 0.000000 4.544993 5.247067 6.509925 3.911141 3.415043 3.379732 2.138092 5.330251 4.619056 2.161166 1.083614 6.125944 5.829219 5.338100 7.645649 2.474414 5.950283 4.773853 2.501040 0.000000 4.894613 5.246947 5.796514 3.408112 3.901470 4.625388 5.321875 2.133886 3.395828 5.836694 6.126120 1.084051 2.166612 5.164373 6.590166 5.930452 2.460884 4.297377 6.742396 7.193377 0.000000 6.145487 6.479366 7.575160 3.895459 3.414773 5.313955 4.617140 3.398403 2.135833 6.125603 5.826884 2.166739 1.084051 6.625104 8.479439 4.772294 4.293749 2.470845 7.187795 6.746549 2.485650 0.000000 2.346034 3.157503 1.009528 4.564846 5.957709 3.746092 6.531331 4.440559 6.962100 4.600324 5.972463 5.706949 6.861040 2.023227 2.150255 7.615672 3.588162 7.986051 4.446527 6.739593 5.987001 7.829925 0.000000 4.304996 3.875363 2.073850 6.314616 7.691528 5.600742 8.307016 6.007243 8.596926 6.413024 7.759775 7.125532 8.357320 3.309294 1.088178 9.372902 5.074667 9.628970 6.186276 8.486991 7.210354 9.244938 2.310159 0.000000 4.023613 2.867613 2.111115 5.499153 6.797693 5.059516 7.533525 5.075264 7.552975 5.998683 7.195547 6.051023 7.238155 2.771429 1.091930 8.547766 4.235078 8.564090 6.011530 8.006699 6.109273 8.063276 2.868627 1.773994 0.000000 4.016934 2.868307 2.111568 5.909971 7.143351 5.075874 7.566853 5.895739 8.145278 5.658615 6.927737 7.063049 8.112730 2.769851 1.091934 8.585830 5.180993 9.096260 5.367976 7.552723 7.340014 9.046455 2.867355 1.773893 1.776428 0.000000 C12H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3416,.4877,-.8641;1.9796,.1264,1.3057;3.395,-.2922,-.4358;-.92,-.1488,-.2528;-2.2395,.2683,.1165;.058,.8627,-.4402;-2.5163,1.6528,.2729;-.6451,-1.5322,-.4117;-3.2359,-.7246,.3148;-.224,2.1936,-.2861;-1.5324,2.5922,.075;-1.6365,-2.4644,-.2108;-2.9424,-2.0586,.1562;2.2387,.0996,.1088;4.5112,-.7376,.3901;-3.5198,1.9556,.5512;.3516,-1.8486,-.6938;-4.2351,-.4088,.595;.5593,2.9255,-.4412;-1.7492,3.647,.1953;-1.4191,-3.5192,-.334;-3.7115,-2.8068,.3108;3.4858,-.2695,-1.441;5.3368,-1.0008,-.2681;4.235,-1.6142,.9796;4.8371,.0548,1.0671; 1.0897049 0.4244697 0.3289174 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 684 RedAO= T EigKep= 1.16D-06 NBF= 684 NBsUse= 680 1.00D-06 EigRej= 8.95D-07 NBFU= 680 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 771 771 771 771 771 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -669.351815819558 -669.395058436467 -0.043242616909 -669.395080211325 -0.000021774859 -669.395254918239 -0.000174706913 -669.395265525340 -0.000010607101 -669.395268246707 -0.000002721367 -669.395268373398 -0.000000126691 -669.395268384047 -0.000000010649 -669.395268385003 -0.000000000956 -669.395268385236 -0.000000000232 -669.395268385211 0.000000000025 -669.395268385 11 6.662922818106e+02 -3.432227874253e+03 1.160987462219e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323409368 LenY= 11322809518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.05384 1.05496 1.05706 1.06934 1.08265 1.09021 1.09642 1.09850 1.11168 1.11519 1.12190 1.13161 1.13862 1.14446 1.15389 1.16680 1.17359 1.17586 1.18159 1.18521 1.19168 1.19885 1.21168 1.21752 1.22939 1.23213 1.23641 1.23876 1.23998 1.24988 1.25797 1.26193 1.26585 1.27168 1.27750 1.28102 1.28815 1.30526 1.30806 1.31832 1.32002 1.33075 1.33598 1.34134 1.34642 1.35460 1.36231 1.37606 1.38671 1.39499 1.39847 1.41256 1.41501 1.42126 1.43191 1.44559 1.44690 1.45610 1.46192 1.46823 1.48001 1.48586 1.49357 1.49777 1.50244 1.50895 1.51459 1.52492 1.53197 1.54270 1.54472 1.55234 1.56457 1.57287 1.59165 1.59565 1.61685 1.62990 1.63308 1.64503 1.67682 1.68909 1.69986 1.72015 1.73212 1.74966 1.76378 1.77901 1.79129 1.80230 1.82235 1.83387 1.84856 1.85634 1.86394 1.88675 1.89840 1.92130 1.93378 1.94754 1.96435 1.96536 1.97109 1.97979 1.98519 2.01937 2.03528 2.05155 2.06094 2.06843 2.08103 2.09882 2.10122 2.10886 2.12303 2.13350 2.15682 2.16726 2.18950 2.20380 2.22110 2.26434 2.27655 2.30579 2.31748 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3.98511 4.01456 4.04900 4.06334 4.06922 4.08296 4.11519 4.13809 4.15318 4.17489 4.18674 4.19808 4.21178 4.21463 4.22191 4.23988 4.24464 4.26759 4.28224 4.28641 4.29368 4.30049 4.30782 4.32472 4.32820 4.33851 4.35804 4.39285 4.41020 4.41749 4.43032 4.43322 4.43825 4.45337 4.45884 4.47323 4.47956 4.50185 4.52224 4.53918 4.55762 4.56544 4.58236 4.60815 4.63462 4.64070 4.65674 4.68491 4.69554 4.72236 4.73918 4.75587 4.77601 4.79385 4.80752 4.86797 4.90371 4.91909 4.95906 4.98779 5.01649 5.03434 5.10354 5.12724 5.16056 5.19323 5.24823 5.27382 5.31936 5.33879 5.38077 5.40615 5.45695 5.51079 5.53539 5.56546 5.59041 5.60588 5.64591 5.68415 5.73168 5.75908 5.80585 5.84202 5.90577 5.91584 5.92556 5.97642 5.98094 6.02999 6.06020 6.11974 6.15059 6.17365 6.27148 6.28432 6.38720 6.52045 6.65186 6.66810 6.79100 6.98447 7.07843 7.08626 7.09869 7.12709 7.13782 7.14545 7.16693 7.18278 7.25751 7.26349 7.28025 7.28916 7.29428 7.31636 7.32629 7.33852 7.36157 7.37533 7.40007 7.40687 7.43040 7.45339 7.46166 7.48473 7.50567 7.51834 7.52582 7.55610 7.58684 7.61823 7.64755 7.67008 7.70995 7.74355 7.85777 7.86399 7.87132 7.91153 7.93145 7.94344 7.94914 7.97616 7.99006 8.01056 8.05513 8.05802 8.10923 8.16322 8.18818 8.20705 8.24742 8.25335 8.32385 8.42459 8.44058 8.47782 8.49305 8.54056 8.66798 9.31413 9.43933 10.36273 10.60853 10.79288 11.18640 11.33952 14.39610 14.44049 14.46488 14.47145 14.61598 14.67811 14.82653 14.96512 15.12120 15.17994 23.98575 24.36259 24.40924 24.82644 24.93646 25.12799 25.19947 25.28218 25.44346 25.47479 25.68986 25.82620 36.16741 50.24457 50.47804 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.737308 -0.813203 -0.848072 0.233580 0.489849 0.299472 -0.362107 -0.006431 -0.074343 -0.173956 -0.169112 -0.388810 -0.379886 1.153273 -0.084928 0.153673 0.172448 0.152742 0.156694 0.158270 0.155701 0.156488 0.272445 0.156686 0.165647 0.161189 -0.00000 1.7796 -0.8200 -3.2930 3.8319 -57.3922 -74.9389 -95.5334 -4.1808 -11.5542 0.9350 18.5627 1.0159 -19.5786 -4.1808 -11.5542 0.9350 95.9740 5.0578 -12.5728 -3.3477 -19.9210 -10.8060 16.9208 -2.1515 -0.4356 -0.3651 -2419.1293 -1055.8908 -257.2733 -80.4500 -123.2356 12.1686 6.1302 -33.3945 -0.5664 -654.2971 -563.1152 -266.4281 7.4542 -11.1061 -11.6421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-08-21T00:00:00.000 0 Single Point Carbaryl CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-669.3952684 RMSD=7.530e-09 Dipole=-0.6113439,0.5965695,-1.2422294 Quadrupole=12.2355057,1.9688019,-14.2043076,-5.8979726,8.5297317,0.4259085 PG=C01 [X(C12H11N1O2)] 0 -1.3759323094 -0.1812820929 -0.9776406624 0 -2.0328666216 -0.0606438725 1.2131718793 0 -3.326763007 0.7882487672 -0.4651638194 0 0.927124112 0.0593970252 -0.2485213333 0 2.1704723717 -0.5752836211 0.0718999275 0 -0.1646382258 -0.7779643042 -0.5974117715 0 2.2643755084 -1.9919205565 0.0240506312 0 0.8350620935 1.4749836078 -0.2033128441 0 3.2776848446 0.2398494872 0.4290084442 0 -0.0587721988 -2.1423767475 -0.6394178466 0 1.1762824671 -2.7562317013 -0.3244082261 0 1.9295968604 2.2308873843 0.147183236 0 3.1609594326 1.6094554927 0.4668868469 0 -2.2476047948 0.17409061 0.0302915924 0 -4.4036274144 1.2497618227 0.4030620211 0 3.2118396865 -2.4600495333 0.2674990014 0 -0.1039160939 1.9561746165 -0.4483236788 0 4.2192539571 -0.2407235639 0.6722352421 0 -0.923088491 -2.7355613067 -0.9121062031 0 1.2535852046 -3.836510227 -0.3596548169 0 1.8516868718 3.3116495492 0.1795716253 0 4.0132629165 2.2205503376 0.7413093603 0 -3.3871508068 0.9244683206 -1.4636350147 0 -5.1675060995 1.7113682171 -0.2194654008 0 -4.0377399959 1.9875314121 1.1200927389 0 -4.8489863195 0.4163193266 0.9501890172